N-[2-(4-methoxyphenyl)ethyl]-2-[4-(6-oxo-1,6-dihydropyridazin-4-yl)piperazin-1-yl]acetamide

• ChemBase编号: 564959
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: c1c(N2CCN(CC(=O)NCCc3ccc(cc3)OC)CC2)cn[nH]c1=O
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)CN1CCN(CC1)c1cn[nH]c(=O)c1
• InChI: InChI=1S/C19H25N5O3/c1-27-17-4-2-15(3-5-17)6-7-20-19(26)14-23-8-10-24(11-9-23)16-12-18(25)22-21-13-16/h2-5,12-13H,6-11,14H2,1H3,(H,20,26)(H,22,25)
• InChIKey: QMPNGIIKJZLAJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methoxyphenyl)ethyl]-2-[4-(6-oxo-1,6-dihydropyridazin-4-yl)piperazin-1-yl]acetamide
• IUPAC传统名: N-[2-(4-methoxyphenyl)ethyl]-2-[4-(6-oxo-1H-pyridazin-4-yl)piperazin-1-yl]acetamide
• 别名: N-[2-(4-methoxyphenyl)ethyl]-2-[4-(6-oxo-1,6-dihydropyridazin-4-yl)piperazin-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 10.379429
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.0117971
• LogD (pH = 7.4): -0.0698128
• Log P: -0.024050256
• 摩尔折射率: 104.3395 cm^3
• 极化性: 39.07204 Å^3
• 极化表面积: 86.27 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.3
• LOG S: -3.48
• 极化表面积: 90.56 Å^2
• 可自由旋转的化学键: 7